18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid

C25H48O7 — CID 70659077

IUPAC18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid
SMILESCOC1C(O)C(O)C(C)OC1C(O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C25H48O7/c1-19-22(29)23(30)25(31-2)24(32-19)20(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(27)28/h19-20,22-26,29-30H,3-18H2,1-2H3,(H,27,28)
InChIKeyIAJVJLUXPZWWCK-UHFFFAOYSA-N
MW460.65 g/mol
LogP4.20
Rot. Bonds19

About 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid

18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid (PubChem CID 70659077) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid
PubChem CID70659077
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid
SMILESCOC1C(O)C(O)C(C)OC1C(O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C25H48O7/c1-19-22(29)23(30)25(31-2)24(32-19)20(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(27)28/h19-20,22-26,29-30H,3-18H2,1-2H3,(H,27,28)
InChIKeyIAJVJLUXPZWWCK-UHFFFAOYSA-N
XLogP4.20
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-methyl-6-propan-2-yloxane-3,4-diol
CID 70847183
2-hydroxydecanoyl 10-hydroxy-10-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]decanoate
CID 123807863
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 73108951
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 163026718
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 85262641
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
16-hydroxy-16-[(3S)-3-methoxypyrrolidin-1-yl]hexadecanoic acid
CID 166729268
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
(2S,3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-4-methoxyoxolane-2,3-diol
CID 100962082
(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-methoxyoxolane-2,3-diol
CID 102594814

Frequently Asked Questions

What is the IUPAC name of 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid?
The IUPAC name of 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid (CID 70659077) is 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid.
What is the SMILES notation for 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid?
The canonical SMILES for 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid is COC1C(O)C(O)C(C)OC1C(O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid?
The InChIKey is IAJVJLUXPZWWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O7/c1-19-22(29)23(30)25(31-2)24(32-19)20(26)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-21(27)28/h19-20,22-26,29-30H,3-18H2,1-2H3,(H,27,28).
What are the key properties of 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid?
18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid has a molecular weight of 460.65 g/mol, XLogP of 4.20, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)-18-hydroxyoctadecanoic acid is sourced from PubChem (CID 70659077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).